Compound Detail
CHEMBL1722228
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Cc1nc2nc(C)n(CCN3CCOCC3)c(=O)c2c(-c2cccc([N+](=O)[O-])c2)c1C(=O)CCCCCCCCCCN1CCC(c2ccccc2)(c2ccccc2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL1722228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIDGPCWVVLXSRT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1740302 |
| Active Moiety | CHEMBL1740302 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
813.1
MW (Da)
9.09
ALogP
10
HBA
0
HBD
123.7
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.91
IC50 1 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630 | IC50 | 5.87 | 5.87 | 1346.0 | 1 |
| Opioid receptors; mu & delta CHEMBL2095149 | EC50 | 4.91 | 4.91 | 12188.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 | IC50 | = | 1346.0 | nM | 5.87 | PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f... | - |
| Opioid receptors; mu & delta | EC50 | = | 12188.0 | nM | 4.91 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
Data from ChEMBL 36 via Core Engine